The ADME-Tox predictive features of ACD/I-Lab are now available through the National Chemical Database Service on a trial basis. These features include industry-leading algorithms for predicting ADME properties such as bioavailability and absorption, as well as toxicity properties such as LD50. A full list of predictive modules available through ACD/I-Lab can be found on ACD/Labs’ website.

This trial will run until the end of July 2015, after which we will use the results of the trial to determine whether ADME-Tox features should be be permanently included as an NCDS resource. If NCDS access to these features is useful for your research, please let us know your thoughts to help us understand the value of this resource to the UK academic community.

Web browser-based National Chemical Database Service resources at http://cds.rsc.org can now be accessed off-campus by logging in using Shibboleth. When accessing NCDS resources off-campus, click “Authenticate with Shibboleth” and then either log in using an Athens Login or choose your academic institution from the UK Federation list.

We hope that Shibboleth access will provide a convenient way for you to access National Chemical Database Service resources from any location.

The access to ARChem via the Chemical Database Service will be withdrawn from 15th July 2014. The developers, SimBioSys, wish to redevelop the product following their acquisition by Wiley, so it will not therefore be available via the CDS after this date. Existing signed-up users have been informed directly.

The Cambridge Structural Database (CSD) is a collection of >600,000 small-molecule organic and organometallic crystal structures that can be visualised and downloaded using a host of software applications, including:

WebCSD: A browser-based interface to the CSD data

ConQuest: For searching and retrieving CSD data

Mercury: A range of 3D structure visualisation tools

The 3D crystal structures which make up the CSD are derived from the published literature and directly deposited data. Each structure is validated and cross-checked by experts to ensure the CSD remains a highly curated database.

WebCSD allows searching and visualisation of the CSD within a web browser. 3D structures can be exported in *.cif, *.sdf or *.mol2 format.

Search the CSD by:

Structure / substructure

Reduced cell

Structural similarity

Bibliographic information, compound name

A factsheet with more information about the Cambridge Structural Database can be downloaded here:

ChemSpider is an online chemical structure database of over 29 million structures from more than 440 data sources. ChemSpider builds on the collected sources by adding additional properties and data, and links back to original data sources.

ChemSpider SyntheticPages is a free database of practical procedures for research workers in synthetic chemistry, written by chemists for chemists. Alongside the synthetic procedure you will find trouble-shooting tips, frequently encountered problems with syntheses and comments on repeatability and scalability.

The Available Chemicals Directory is an online database of commercially available chemicals that can be searched by structure. Pricing and supplier information can be found for 3.2 million unique chemical compounds from over 800 suppliers, and is updated monthly.

The Available Chemicals Directory gives information on:

Chemical supplier

Catalogue number

Quantity available

Purity

Price

A factsheet with more information about Available Chemicals Directory can be downloaded here: